3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 589749
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H27N5O2/c26-18(16-13-20(14-22-16)5-7-21-8-6-20)24-9-11-25(12-10-24)19-23-15-3-1-2-4-17(15)27-19/h1-4,16,21-22H,5-14H2
• InChIKey: KJYOGYAFQSZGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 3-{[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]carbonyl}-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Polarizability: 40.973415 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5277457
• LogD (pH = 7.4): -4.265458
• Log P: 0.91540694
• Molar Refractivity: 102.4668 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.82